N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

C33H32FN3O4 — CID 66649239

IUPACN-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)N(Cc3ccc(F)cc3)c3ccc4c(c3)CNCC4)c2)cc1OC
InChIInChI=1S/C33H32FN3O4/c1-40-30-13-9-25(18-31(30)41-2)32(38)36-19-23-4-3-5-26(16-23)33(39)37(21-22-6-10-28(34)11-7-22)29-12-8-24-14-15-35-20-27(24)17-29/h3-13,16-18,35H,14-15,19-21H2,1-2H3,(H,36,38)
InChIKeyPZQNLGRHZKGRRH-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.27
Rot. Bonds9

About N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide

N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 66649239) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID66649239
Molecular FormulaC33H32FN3O4
Molecular Weight553.63 g/mol
Exact Mass553.24
IUPAC NameN-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)N(Cc3ccc(F)cc3)c3ccc4c(c3)CNCC4)c2)cc1OC
InChIInChI=1S/C33H32FN3O4/c1-40-30-13-9-25(18-31(30)41-2)32(38)36-19-23-4-3-5-26(16-23)33(39)37(21-22-6-10-28(34)11-7-22)29-12-8-24-14-15-35-20-27(24)17-29/h3-13,16-18,35H,14-15,19-21H2,1-2H3,(H,36,38)
InChIKeyPZQNLGRHZKGRRH-UHFFFAOYSA-N
XLogP5.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(2-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 66649263
4-methoxy-3-methyl-N-[[3-[methyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 66649104
N-[[3-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 25056114
N-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 82171879
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997880
N-[[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 53093752
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-2,3-dihydroindole-6-carboxamide
CID 53160371
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
3,4-dimethoxy-N-[[3-[phenyl(pyrazol-1-ylmethyl)carbamoyl]phenyl]methyl]benzamide
CID 91600312
N-[(3-fluorophenyl)methyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 46586210

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide (CID 66649239) is N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2cccc(C(=O)N(Cc3ccc(F)cc3)c3ccc4c(c3)CNCC4)c2)cc1OC.
What is the InChIKey of N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is PZQNLGRHZKGRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c1-40-30-13-9-25(18-31(30)41-2)32(38)36-19-23-4-3-5-26(16-23)33(39)37(21-22-6-10-28(34)11-7-22)29-12-8-24-14-15-35-20-27(24)17-29/h3-13,16-18,35H,14-15,19-21H2,1-2H3,(H,36,38).
What are the key properties of N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide?
N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 553.63 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)methyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 66649239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).